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Deep Learning (DL) algorithms hold great promise for applications in the field of computational biophysics. In fact, the vast amount of available molecular structures, as well as their notable complexity, constitutes an ideal context in…

Soft Condensed Matter · Physics 2019-01-07 Marco Giulini , Raffaello Potestio

Protein language models (PLMs) have demonstrated remarkable success in protein modeling and design, yet their internal mechanisms for predicting structure and function remain poorly understood. Here we present a systematic approach to…

Biomolecules · Quantitative Biology 2024-12-18 Elana Simon , James Zou

Language Models (LMs) excel in understanding textual descriptions of proteins, as evident in biomedical question-answering tasks. However, their capability falters with raw protein data, such as amino acid sequences, due to a deficit in…

Quantitative Methods · Quantitative Biology 2024-05-22 Zhiyuan Liu , An Zhang , Hao Fei , Enzhi Zhang , Xiang Wang , Kenji Kawaguchi , Tat-Seng Chua

Recent advances in Protein Language Models (PLMs) have transformed protein engineering, yet unlike their counterparts in Natural Language Processing (NLP), current PLMs exhibit a fundamental limitation: they excel in either Protein Language…

Computational Engineering, Finance, and Science · Computer Science 2025-09-16 Liuzhenghao Lv , Zongying Lin , Hao Li , Yuyang Liu , Jiaxi Cui , Calvin Yu-Chian Chen , Li Yuan , Yonghong Tian

Deep Language Models (DLMs) provide a novel computational paradigm for understanding the mechanisms of natural language processing in the human brain. Unlike traditional psycholinguistic models, DLMs use layered sequences of continuous…

Language models serve as a cornerstone in natural language processing (NLP), utilizing mathematical methods to generalize language laws and knowledge for prediction and generation. Over extensive research spanning decades, language modeling…

Computation and Language · Computer Science 2024-09-24 Zichong Wang , Zhibo Chu , Thang Viet Doan , Shiwen Ni , Min Yang , Wenbin Zhang

Attention-based models trained on protein sequences have demonstrated incredible success at classification and generation tasks relevant for artificial intelligence-driven protein design. However, we lack a sufficient understanding of how…

Machine Learning · Computer Science 2022-06-29 Erik Nijkamp , Jeffrey Ruffolo , Eli N. Weinstein , Nikhil Naik , Ali Madani

Tokenization is a crucial step in processing protein sequences for machine learning models, as proteins are complex sequences of amino acids that require meaningful segmentation to capture their functional and structural properties.…

Computation and Language · Computer Science 2024-11-27 Burak Suyunu , Enes Taylan , Arzucan Özgür

Proteins are fundamental biological entities that play a key role in life activities. The amino acid sequences of proteins can be folded into stable 3D structures in the real physicochemical world, forming a special kind of…

Machine Learning · Computer Science 2023-01-04 Lirong Wu , Yufei Huang , Haitao Lin , Stan Z. Li

As opposed to general English, many concepts in biomedical terminology have been designed in recent history by biomedical professionals with the goal of being precise and concise. This is often achieved by concatenating meaningful…

Computation and Language · Computer Science 2023-07-11 Bernal Jiménez Gutiérrez , Huan Sun , Yu Su

Protein language models (pLMs) have recently gained significant attention for their ability to uncover relationships between sequence, structure, and function from evolutionary statistics, thereby accelerating therapeutic drug discovery.…

Machine Learning · Computer Science 2026-03-04 Darshan Patil , Pranshu Malviya , Mathieu Reymond , Quentin Fournier , Sarath Chandar

This paper provides a comprehensive survey of the latest research on multilingual large language models (MLLMs). MLLMs not only are able to understand and generate language across linguistic boundaries, but also represent an important…

Computation and Language · Computer Science 2024-11-20 Shaolin Zhu , Supryadi , Shaoyang Xu , Haoran Sun , Leiyu Pan , Menglong Cui , Jiangcun Du , Renren Jin , António Branco , Deyi Xiong

In many application domains, domain-specific languages can allow domain experts to contribute to collaborative projects more correctly and efficiently. To do so, they must be able to understand program structure from reading existing source…

Programming Languages · Computer Science 2025-11-18 Philip Heltweg , Georg-Daniel Schwarz , Dirk Riehle

Large language models (LLMs) have achieved remarkable capabilities across diverse tasks, yet their internal decision-making processes remain largely opaque. Mechanistic interpretability (i.e., the systematic study of how neural networks…

Computation and Language · Computer Science 2026-02-13 Usman Naseem

Large language models (LLMs) have shown promise in various natural language processing tasks, including their application to proteomics data to classify protein fragments. In this study, we curated a limited mass spectrometry dataset with…

Quantitative Methods · Quantitative Biology 2025-02-28 Taylor A Phillips , Alejandro W. Huskey , Patrick T. Huskey , Seth L. Robia , Peter M. Kekenes-Huskey

The natural world is full of complex systems characterized by intricate relations between their components: from social interactions between individuals in a social network to electrostatic interactions between atoms in a protein.…

Machine Learning · Computer Science 2024-02-23 Mathilde Papillon , Sophia Sanborn , Mustafa Hajij , Nina Miolane

In cancer therapeutics, protein-metal binding mechanisms critically govern the pharmacokinetics and targeting efficacy of drugs, thereby fundamentally shaping the rational design of anticancer metallodrugs. While conventional laboratory…

Recent developments in Natural Language Processing (NLP) demonstrate that large-scale, self-supervised pre-training can be extremely beneficial for downstream tasks. These ideas have been adapted to other domains, including the analysis of…

Computation and Language · Computer Science 2021-02-02 Matthew B. A. McDermott , Brendan Yap , Harry Hsu , Di Jin , Peter Szolovits

We introduce Concept Bottleneck Protein Language Models (CB-pLM), a generative masked language model with a layer where each neuron corresponds to an interpretable concept. Our architecture offers three key benefits: i) Control: We can…

Large Language Models (LLMs) have demonstrated remarkable success in various tasks such as natural language understanding, text summarization, and machine translation. However, their general-purpose nature often limits their effectiveness…

Computation and Language · Computer Science 2025-09-03 Zirui Song , Bin Yan , Yuhan Liu , Miao Fang , Mingzhe Li , Rui Yan , Xiuying Chen